17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene

C39H26BFN2O — CID 164961417

About 17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene

17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene (PubChem CID 164961417) has the molecular formula C39H26BFN2O and a molecular weight of 568.46 g/mol. Its IUPAC name is 17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene.

Molecular Properties

• Compound Name: 17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
• PubChem CID: 164961417
• Molecular Formula: C39H26BFN2O
• Molecular Weight: 568.46 g/mol
• Exact Mass: 568.21
• IUPAC Name: 17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
• SMILES: CC1(C)c2ccccc2N2c3cc(-c4cccc(F)c4)cc4c3B(c3cccc5c3N4c3ccccc3O5)c3cccc1c32
• InChI: InChI=1S/C39H26BFN2O/c1-39(2)26-12-3-4-16-30(26)42-32-21-24(23-10-7-11-25(41)20-23)22-33-36(32)40(28-14-8-13-27(39)37(28)42)29-15-9-19-35-38(29)43(33)31-17-5-6-18-34(31)44-35/h3-22H,1-2H3
• InChIKey: KTDSXBJLPRXFSM-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?

The IUPAC name of 17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene (CID 164961417) is 17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene.

What is the SMILES notation for 17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?

The canonical SMILES for 17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene is CC1(C)c2ccccc2N2c3cc(-c4cccc(F)c4)cc4c3B(c3cccc5c3N4c3ccccc3O5)c3cccc1c32.

What is the InChIKey of 17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?

The InChIKey is KTDSXBJLPRXFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26BFN2O/c1-39(2)26-12-3-4-16-30(26)42-32-21-24(23-10-7-11-25(41)20-23)22-33-36(32)40(28-14-8-13-27(39)37(28)42)29-15-9-19-35-38(29)43(33)31-17-5-6-18-34(31)44-35/h3-22H,1-2H3.

What are the key properties of 17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?

17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene has a molecular weight of 568.46 g/mol, XLogP of 8.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene is sourced from PubChem (CID 164961417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).